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Chemical ID: 7141084
Chemical ID:
7141084
Name [?]:
5-[(4-bromophenyl)methylene]-2-(2,4-dimethoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1ccc(c(c1)OC)N=C2NC(=O)C(=Cc3ccc(cc3)Br)S2
InChi [?]:
InChI=1/C18H15BrN2O3S/c1-23-13-7-8-14(15(10-13)24-2)20-18-21-17(22)16(25-18)9-11-3-5-12(19)6-4-11/h3-10H,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,10,19,23,20,22,4,5,17,8,18,21,3,6,7,16,14,12,24,11,13,15,2,9,25/E:(3,4)(5,6)/rA:25nCOCCCCCCOCNCNCOCCCCCCCCBrS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15BrN2O3S |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.70368 |
Area: | 572.085 |
Solvation: | -4.59845 |
Coulombic: | -43.2622 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 419.293 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.72 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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